bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate

C53H43Cl6N7O12 — CID 164964638

About bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate

bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate (PubChem CID 164964638) has the molecular formula C53H43Cl6N7O12 and a molecular weight of 1182.68 g/mol. Its IUPAC name is bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate.

Molecular Properties

• Compound Name: bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate
• PubChem CID: 164964638
• Molecular Formula: C53H43Cl6N7O12
• Molecular Weight: 1182.68 g/mol
• Exact Mass: 1179.11
• IUPAC Name: bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate
• SMILES: C=C(C)C(O)c1cccc(Cl)n1.C=C(C)C(OC(C)=O)c1cccc(Cl)n1.COC(=O)c1cc2cccc(Cl)n2c1.N#Cc1cccc(Cl)n1.O=C(O)c1cc2cccc(Cl)n2c1.O=C=O.O=C=O.O=Cc1cccc(Cl)n1
• InChI: InChI=1S/C11H12ClNO2.C10H8ClNO2.C9H6ClNO2.C9H10ClNO.C6H3ClN2.C6H4ClNO.2CO2/c1-7(2)11(15-8(3)14)9-5-4-6-10(12)13-9;1-14-10(13)7-5-8-3-2-4-9(11)12(8)6-7;10-8-3-1-2-7-4-6(9(12)13)5-11(7)8;1-6(2)9(12)7-4-3-5-8(10)11-7;7-6-3-1-2-5(4-8)9-6;7-6-3-1-2-5(4-9)8-6;2*2-1-3/h4-6,11H,1H2,2-3H3;2-6H,1H3;1-5H,(H,12,13);3-5,9,12H,1H2,2H3;1-3H;1-4H
• InChIKey: CHRUDTIFGICGHC-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 279.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.68
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate?

The IUPAC name of bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate (CID 164964638) is bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate.

What is the SMILES notation for bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate?

The canonical SMILES for bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate is C=C(C)C(O)c1cccc(Cl)n1.C=C(C)C(OC(C)=O)c1cccc(Cl)n1.COC(=O)c1cc2cccc(Cl)n2c1.N#Cc1cccc(Cl)n1.O=C(O)c1cc2cccc(Cl)n2c1.O=C=O.O=C=O.O=Cc1cccc(Cl)n1.

What is the InChIKey of bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate?

The InChIKey is CHRUDTIFGICGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2.C10H8ClNO2.C9H6ClNO2.C9H10ClNO.C6H3ClN2.C6H4ClNO.2CO2/c1-7(2)11(15-8(3)14)9-5-4-6-10(12)13-9;1-14-10(13)7-5-8-3-2-4-9(11)12(8)6-7;10-8-3-1-2-7-4-6(9(12)13)5-11(7)8;1-6(2)9(12)7-4-3-5-8(10)11-7;7-6-3-1-2-5(4-8)9-6;7-6-3-1-2-5(4-9)8-6;2*2-1-3/h4-6,11H,1H2,2-3H3;2-6H,1H3;1-5H,(H,12,13);3-5,9,12H,1H2,2H3;1-3H;1-4H;;.

What are the key properties of bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate?

bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate has a molecular weight of 1182.68 g/mol, XLogP of 11.92, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate is sourced from PubChem (CID 164964638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).